4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane

C8H12BF3O2 — CID 142765273

IUPAC4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane
SMILESC/C=C(\B1OCC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C8H12BF3O2/c1-4-6(8(10,11)12)9-13-5-7(2,3)14-9/h4H,5H2,1-3H3/b6-4-
InChIKeySLMJRMHZGPNCSS-XQRVVYSFSA-N
MW207.99 g/mol
LogP2.35
Rot. Bonds1

About 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane

4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 142765273) has the molecular formula C8H12BF3O2 and a molecular weight of 207.99 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane
PubChem CID142765273
Molecular FormulaC8H12BF3O2
Molecular Weight207.99 g/mol
Exact Mass208.09
IUPAC Name4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane
SMILESC/C=C(\B1OCC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C8H12BF3O2/c1-4-6(8(10,11)12)9-13-5-7(2,3)14-9/h4H,5H2,1-3H3/b6-4-
InChIKeySLMJRMHZGPNCSS-XQRVVYSFSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.99
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

(Z)-4,4,5,5-tetramethyl-2-(3,4,4,4-tetrafluorobut-2-en-1-yl)-1,3,2-dioxaborolane
CID 165415786
2-(3,3-Difluoroallyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170903801
4,4,5-Trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborolane
CID 175028681
4,4,5-Trimethyl-2-(1,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborolane
CID 175417334
2-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133632640

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane (CID 142765273) is 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane is C/C=C(\B1OCC(C)(C)O1)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane?
The InChIKey is SLMJRMHZGPNCSS-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H12BF3O2/c1-4-6(8(10,11)12)9-13-5-7(2,3)14-9/h4H,5H2,1-3H3/b6-4-.
What are the key properties of 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane?
4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 207.99 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 142765273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).